nvMolKit v0.2.0

0.2.0 - 2025-10-24

Summary

nvMolKit 0.2.0 comes with significant usability and feature-completeness improvements to existing functionality. It is also
the first release to have a conda-forge release.

Contributors

• Kevin Boyd (@scal444)
• Eva Xue (@evasnow1992)
• Ignacio Pickering (@IgnacioJPickering)

Features

• Add memory-segmented cross-similarity code, enabling larger datasets on systems with limited GPU memory (#13)
• Support conformer deduplication in ETKDG conformer generation (#14)
• Allow molecules > 256 atoms in conformer generation and MMFF optimization (#16)
• Enable all combinations of (ET)(K)(DG) in conformer generator (#17)

Bug Fixes

• Fix compilation error on C++ build with target=native on Hopper architecture GPUs. (#6)
• Fix lack of device-set cleanup in multi-GPU code (#8)
• Fix bug in fingerprint bool->bitfield packing/unpacking code (#11)
• Fix integer overflow leading to incorrect allocations in similarity calculation code. (#20)
• Fix crash in most multithreaded APIs whenever exceptions are thrown inside of OpenMP loop. Exceptions now properly propagated to python (#18)

Miscellaneous

• Removed unsupported Bulk Similarity APIs (#12)